PROPANOIC ACID, 2-(4-(4,6-BIS((1,1-BIPHENYL))-4-YL)-1,3,5-TRIAZIN-2-YL)-3-HYDROXYPHENOXY)-, ISOOCTYL ESTER

/static/temp/default.svg Search structure
Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID40942657

Structure

InChI Key KKHAFSQNJBIAHT-UHFFFAOYSA-N
Smiles CCC(C)C(C)C(C)OC(=O)C(C)OC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
InChI
InChI=1S/C44H43N3O4/c1-6-28(2)29(3)30(4)51-44(49)31(5)50-38-25-26-39(40(48)27-38)43-46-41(36-21-17-34(18-22-36)32-13-9-7-10-14-32)45-42(47-43)37-23-19-35(20-24-37)33-15-11-8-12-16-33/h7-31,48H,6H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H43N3O4
Molecular Weight 677.33
AlogP 10.29
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 94.43
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 204848-45-3
NORMAN SUSDAT
PubChem 138398496
CONTENTS